tert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate

C15H20BrClINO2 — CID 176885163

IUPACtert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cc(Cl)c(I)c(Br)c1)C(C)(C)C
InChIInChI=1S/C15H20BrClINO2/c1-14(2,3)19(13(20)21-15(4,5)6)9-7-10(16)12(18)11(17)8-9/h7-8H,1-6H3
InChIKeyCDSLJYKZDNMDFR-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.25
Rot. Bonds1

About tert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate

tert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate (PubChem CID 176885163) has the molecular formula C15H20BrClINO2 and a molecular weight of 488.59 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate
PubChem CID176885163
Molecular FormulaC15H20BrClINO2
Molecular Weight488.59 g/mol
Exact Mass486.94
IUPAC Nametert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cc(Cl)c(I)c(Br)c1)C(C)(C)C
InChIInChI=1S/C15H20BrClINO2/c1-14(2,3)19(13(20)21-15(4,5)6)9-7-10(16)12(18)11(17)8-9/h7-8H,1-6H3
InChIKeyCDSLJYKZDNMDFR-UHFFFAOYSA-N
XLogP6.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate?
The IUPAC name of tert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate (CID 176885163) is tert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate?
The canonical SMILES for tert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate is CC(C)(C)OC(=O)N(c1cc(Cl)c(I)c(Br)c1)C(C)(C)C.
What is the InChIKey of tert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate?
The InChIKey is CDSLJYKZDNMDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClINO2/c1-14(2,3)19(13(20)21-15(4,5)6)9-7-10(16)12(18)11(17)8-9/h7-8H,1-6H3.
What are the key properties of tert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate?
tert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate has a molecular weight of 488.59 g/mol, XLogP of 6.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-5-chloro-4-iodophenyl)-N-tert-butylcarbamate is sourced from PubChem (CID 176885163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).